GENERAL INFO

Title: 000141301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 25 N 2 P 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -845.995805070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0975 -0.0654 -1.4284 1.4332

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7983 -89.4604 -93.3341 0.0628 -0.7338 0.5588

JOB |

Energies

Energy Value Units
SCF Done: -845.995754406 Eh
Zero-point correction 0.339182 Eh
Thermal correction to Energy 0.358265 Eh
Thermal correction to Enthalpy 0.359209 Eh
Thermal correction to Gibbs Free Energy 0.291090 Eh
Sum of electronic and zero-point Energies -845.656573 Eh
Sum of electronic and thermal Energies -845.637489 Eh
Sum of electronic and thermal Enthalpies -845.636545 Eh
Sum of electronic and thermal Free Energies -845.704664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3252 -0.1390 1.3874 1.4318

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5872 -89.6867 -92.9311 0.3250 0.5445 0.9284

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